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correction in multichain
author
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Wed, 4 Mar 2015 21:05:57 +0000
(22:05 +0100)
committer
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Wed, 4 Mar 2015 21:05:57 +0000
(22:05 +0100)
CMakeLists.txt
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source/unres/src_MD-M/CMakeLists.txt
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source/unres/src_MD-M/energy_p_new_barrier.F
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source/unres/src_MD-M/unres.F
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diff --git
a/CMakeLists.txt
b/CMakeLists.txt
index
89bd8ef
..
bb178aa
100644
(file)
--- a/
CMakeLists.txt
+++ b/
CMakeLists.txt
@@
-212,6
+212,6
@@
else()
add_subdirectory(source/cluster/unres/src)
add_subdirectory(source/xdrfpdb/src)
add_subdirectory(source/xdrfpdb/src-M)
add_subdirectory(source/cluster/unres/src)
add_subdirectory(source/xdrfpdb/src)
add_subdirectory(source/xdrfpdb/src-M)
- add_subdirectory(source/maxlik/src_CSA)
+# add_subdirectory(source/maxlik/src_CSA)
endif(UNRES_NA_MMCE)
endif(UNRES_NA_MMCE)
diff --git
a/source/unres/src_MD-M/CMakeLists.txt
b/source/unres/src_MD-M/CMakeLists.txt
index
de40196
..
6b1b37e
100644
(file)
--- a/
source/unres/src_MD-M/CMakeLists.txt
+++ b/
source/unres/src_MD-M/CMakeLists.txt
@@
-192,14
+192,14
@@
set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DNEWCORR" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
#=========================================
# Settings for E0LL2Y force field
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
#=========================================
# Settings for E0LL2Y force field
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB -DNEWCORR" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
endif(UNRES_MD_FF STREQUAL "GAB")
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
8c0706c
..
e97e78f
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-1663,6
+1663,7
@@
C Calculate the radial part of the gradient
gg(3)=zj*fac
C Calculate angular part of the gradient.
call sc_grad
gg(3)=zj*fac
C Calculate angular part of the gradient.
call sc_grad
+ endif ! sss
ENDIF ! dyn_ss
enddo ! j
enddo ! iint
ENDIF ! dyn_ss
enddo ! j
enddo ! iint
@@
-4922,6
+4923,7
@@
cgrad enddo
ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
enddo
endif
ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
enddo
endif
+ endif
enddo
ehpb=0.5D0*ehpb
return
enddo
ehpb=0.5D0*ehpb
return
diff --git
a/source/unres/src_MD-M/unres.F
b/source/unres/src_MD-M/unres.F
index
4903ec0
..
0aa6efd
100644
(file)
--- a/
source/unres/src_MD-M/unres.F
+++ b/
source/unres/src_MD-M/unres.F
@@
-196,7
+196,6
@@
c---------------------------------------------------------------------------
double precision energy(0:n_ene)
double precision energy_long(0:n_ene),energy_short(0:n_ene)
double precision varia(maxvar)
double precision energy(0:n_ene)
double precision energy_long(0:n_ene),energy_short(0:n_ene)
double precision varia(maxvar)
-<<<<<<< HEAD
if (indpdb.eq.0) call chainbuild
time00=MPI_Wtime()
print *,'dc',c(1,1)
if (indpdb.eq.0) call chainbuild
time00=MPI_Wtime()
print *,'dc',c(1,1)
@@
-205,14
+204,11
@@
c---------------------------------------------------------------------------
dc(2,0)=c(2,1)
dc(3,0)=c(3,1)
endif
dc(2,0)=c(2,1)
dc(3,0)=c(3,1)
endif
-=======
- if (indpdb.eq.0) call chainbuild
#ifdef MPI
time00=MPI_Wtime()
#else
time00=tcpu()
#endif
#ifdef MPI
time00=MPI_Wtime()
#else
time00=tcpu()
#endif
->>>>>>> f5379d3246c4bd95e946c4d35d4a1c13e329c4cb
call chainbuild_cart
print *,'dc',dc(1,0),dc(2,0),dc(3,0)
if (split_ene) then
call chainbuild_cart
print *,'dc',dc(1,0),dc(2,0),dc(3,0)
if (split_ene) then